Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006986

Phytochemical name: Citrusinine II

Synonymous chemical names:
citrusinine iis

External chemical identifiers:
CID:CID_10016895, ChEMBL:CHEMBL465847, ZINC:ZINC000014725164

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Chemical structure information

SMILES:
COc1c(O)cc(c2c1n(C)c1c(c2=O)cccc1O)O

InChI:
InChI=1S/C15H13NO5/c1-16-12-7(4-3-5-8(12)17)14(20)11-9(18)6-10(19)15(21-2)13(11)16/h3-6,17-19H,1-2H3

InChIKey:
QEGXAAUCDUFHPJ-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6nC)ccc6=O))cccc6O))))))))))O

Functional groups:
cOC, cO, cn(C)c, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: 1.503

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Chemical structure download